N-(2,6-dimethylphenyl)-2-[7-(furan-2-ylmethyl)-5,6-dimethylpyrrolo[2,3-d]pyrimidin-4-yl]sulfanylacetamide

C23H24N4O2S — CID 39861196

IUPACN-(2,6-dimethylphenyl)-2-[7-(furan-2-ylmethyl)-5,6-dimethylpyrrolo[2,3-d]pyrimidin-4-yl]sulfanylacetamide
SMILESCc1cccc(C)c1NC(=O)CSc1ncnc2c1c(C)c(C)n2Cc1ccco1
InChIInChI=1S/C23H24N4O2S/c1-14-7-5-8-15(2)21(14)26-19(28)12-30-23-20-16(3)17(4)27(22(20)24-13-25-23)11-18-9-6-10-29-18/h5-10,13H,11-12H2,1-4H3,(H,26,28)
InChIKeyKSJRZDOLTBAIOS-UHFFFAOYSA-N
MW420.54 g/mol
LogP5.04
Rot. Bonds6

About N-(2,6-dimethylphenyl)-2-[7-(furan-2-ylmethyl)-5,6-dimethylpyrrolo[2,3-d]pyrimidin-4-yl]sulfanylacetamide

N-(2,6-dimethylphenyl)-2-[7-(furan-2-ylmethyl)-5,6-dimethylpyrrolo[2,3-d]pyrimidin-4-yl]sulfanylacetamide (PubChem CID 39861196) has the molecular formula C23H24N4O2S and a molecular weight of 420.54 g/mol. Its IUPAC name is N-(2,6-dimethylphenyl)-2-[7-(furan-2-ylmethyl)-5,6-dimethylpyrrolo[2,3-d]pyrimidin-4-yl]sulfanylacetamide.

Molecular Properties

Compound NameN-(2,6-dimethylphenyl)-2-[7-(furan-2-ylmethyl)-5,6-dimethylpyrrolo[2,3-d]pyrimidin-4-yl]sulfanylacetamide
PubChem CID39861196
Molecular FormulaC23H24N4O2S
Molecular Weight420.54 g/mol
Exact Mass420.16
IUPAC NameN-(2,6-dimethylphenyl)-2-[7-(furan-2-ylmethyl)-5,6-dimethylpyrrolo[2,3-d]pyrimidin-4-yl]sulfanylacetamide
SMILESCc1cccc(C)c1NC(=O)CSc1ncnc2c1c(C)c(C)n2Cc1ccco1
InChIInChI=1S/C23H24N4O2S/c1-14-7-5-8-15(2)21(14)26-19(28)12-30-23-20-16(3)17(4)27(22(20)24-13-25-23)11-18-9-6-10-29-18/h5-10,13H,11-12H2,1-4H3,(H,26,28)
InChIKeyKSJRZDOLTBAIOS-UHFFFAOYSA-N
XLogP5.04
TPSA72.95 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms30
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500420.54
LogP ≤ 55.04
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of N-(2,6-dimethylphenyl)-2-[7-(furan-2-ylmethyl)-5,6-dimethylpyrrolo[2,3-d]pyrimidin-4-yl]sulfanylacetamide?
The IUPAC name of N-(2,6-dimethylphenyl)-2-[7-(furan-2-ylmethyl)-5,6-dimethylpyrrolo[2,3-d]pyrimidin-4-yl]sulfanylacetamide (CID 39861196) is N-(2,6-dimethylphenyl)-2-[7-(furan-2-ylmethyl)-5,6-dimethylpyrrolo[2,3-d]pyrimidin-4-yl]sulfanylacetamide.
What is the SMILES notation for N-(2,6-dimethylphenyl)-2-[7-(furan-2-ylmethyl)-5,6-dimethylpyrrolo[2,3-d]pyrimidin-4-yl]sulfanylacetamide?
The canonical SMILES for N-(2,6-dimethylphenyl)-2-[7-(furan-2-ylmethyl)-5,6-dimethylpyrrolo[2,3-d]pyrimidin-4-yl]sulfanylacetamide is Cc1cccc(C)c1NC(=O)CSc1ncnc2c1c(C)c(C)n2Cc1ccco1.
What is the InChIKey of N-(2,6-dimethylphenyl)-2-[7-(furan-2-ylmethyl)-5,6-dimethylpyrrolo[2,3-d]pyrimidin-4-yl]sulfanylacetamide?
The InChIKey is KSJRZDOLTBAIOS-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H24N4O2S/c1-14-7-5-8-15(2)21(14)26-19(28)12-30-23-20-16(3)17(4)27(22(20)24-13-25-23)11-18-9-6-10-29-18/h5-10,13H,11-12H2,1-4H3,(H,26,28).
What are the key properties of N-(2,6-dimethylphenyl)-2-[7-(furan-2-ylmethyl)-5,6-dimethylpyrrolo[2,3-d]pyrimidin-4-yl]sulfanylacetamide?
N-(2,6-dimethylphenyl)-2-[7-(furan-2-ylmethyl)-5,6-dimethylpyrrolo[2,3-d]pyrimidin-4-yl]sulfanylacetamide has a molecular weight of 420.54 g/mol, XLogP of 5.04, 6 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for N-(2,6-dimethylphenyl)-2-[7-(furan-2-ylmethyl)-5,6-dimethylpyrrolo[2,3-d]pyrimidin-4-yl]sulfanylacetamide is sourced from PubChem (CID 39861196), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).